[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-yl] ethanoate

Systemtic Name: [1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-yl] ethanoate Openeye Name: [1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-(7H-purin-6-ylsulfanyl)ethyl] acetate CAS Name: acetic acid [1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-3-(7H-purin-6-ylthio)propan-2-yl] ester IUPAC Name: [1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-yl] acetate Traditional Name: acetic acid [1-[(4-piperonylpiperazino)methyl]-2-(7H-purin-6-ylthio)ethyl] ester Formula: C22H26N6O4S MolecularWeight: 470.54464

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OC(CN1CCN(CC1)CC2=CC3=C(C=C2)OCO3)CSC4=NC=NC5=C4NC=N5

Isomeric SMILES

CC(=O)OC(CN1CCN(CC1)CC2=CC3=C(C=C2)OCO3)CSC4=NC=NC5=C4NC=N5

InChI

InChI=1S/C22H26N6O4S/c1-15(29)32-17(11-33-22-20-21(24-12-23-20)25-13-26-22)10-28-6-4-27(5-7-28)9-16-2-3-18-19(8-16)31-14-30-18/h2-3,8,12-13,17H,4-7,9-11,14H2,1H3,(H,23,24,25,26)